Special Issue "Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications"

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: 30 April 2021.

Special Issue Editors

Prof. Dr. Gaetano Continillo
Guest Editor
Department of Engineering (DING), Università degli Studi del Sannio, Benevento, Italy
Interests: analysis, simulation and dynamics of reactive systems
Prof. Dr. Katarzyna Bizon
Guest Editor
Faculty of Chemical Engineering and Technology, Politechnika Krakowska, Kraków, Poland
Interests: mathematical modeling of chemical reactors; multifunctional chemical reactors; mass transport in porous media; renewable fuels; model reduction techniques; catalysis

Special Issue Information

Dear Colleagues,

In recent decades, we have witnessed a blossoming of research focused on process intensification, aimed at increasing the efficiency of traditional processes or at developing new, cleaner ways of energy conversion processes. Catalytic processes play a key role in this development. Process design now includes macro- and microstructuring of heterogeneous reactors in terms of active site distribution, flow arrangement, temperature control, in a framework of optimization. The general goal is using catalysis for clean energy conversion processes, and more generally for environment-friendly processes.

While there exists huge knowledge and experience on the kinetics of catalytic reactions, other process variables, such as catalyst distribution and multiphase fluid mechanics, coupled with heat and mass transfer at particle level, have been studied to a limited extent. Additionally, relatively new fields such as biocatalysis and photocatalysis applied to fuel production or contaminant degradation count many contributions today.

Given the great number of state variables and process design variables, mathematical modeling and simulations are often the only way to lead comprehensive studies to optimize the process.

In this view, it is a great pleasure for us to announce a call for contributions to a Special Issue entitled “Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications”. This Special Issue will welcome contributions centered on detailed modeling, down to CFD detail, as well as block modeling and real-time process simulation and optimization. Moreover, experimental data in support of the simulation outcome would be most welcome.

Potential topics include but are not limited to mathematical modeling and simulation of:

  • Chemical reactors for synthesis of renewable fuels;
  • Chemical reactors for gas-to-power applications;
  • Water purification systems;
  • Systems for pollutant removal;
  • Fuel cells.

Prof. Dr. Gaetano Continillo
Prof. Dr. Katarzyna Bizon
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • Multiphase catalytic reactors
  • Homogeneous catalytic reactors
  • Photocatalysis
  • Biocatalysis
  • Mathematical modeling
  • Numerical simulation
  • Sustainable energy conversion
  • Process intensification
  • Yield optimization

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Numerical investigation of process enhancement using a structured bifunctional catalyst in a dual fluidized-bed reactor

Authors: K. Bizon, M. Prończuk, K. Skrzypek-Markiewicz

Title: Evaluation of the enhancement of dimethyl ether synthesis from syngas via in-situ water removal

Authors: A. Cutillo, K. Bizon, G. Continillo

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